N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-morpholin-4-yl-3-nitrobenzamide

C26H24N4O6 — CID 2963750

IUPACN-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCOc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)c3)nc2c1
InChIInChI=1S/C26H24N4O6/c1-16-3-4-18(26-28-21-15-19(34-2)6-8-24(21)36-26)13-20(16)27-25(31)17-5-7-22(23(14-17)30(32)33)29-9-11-35-12-10-29/h3-8,13-15H,9-12H2,1-2H3,(H,27,31)
InChIKeyHGQPSNKLAUMXFX-UHFFFAOYSA-N
MW488.50 g/mol
LogP4.81
Rot. Bonds6

About N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 2963750) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID2963750
Molecular FormulaC26H24N4O6
Molecular Weight488.50 g/mol
Exact Mass488.17
IUPAC NameN-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCOc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)c3)nc2c1
InChIInChI=1S/C26H24N4O6/c1-16-3-4-18(26-28-21-15-19(34-2)6-8-24(21)36-26)13-20(16)27-25(31)17-5-7-22(23(14-17)30(32)33)29-9-11-35-12-10-29/h3-8,13-15H,9-12H2,1-2H3,(H,27,31)
InChIKeyHGQPSNKLAUMXFX-UHFFFAOYSA-N
XLogP4.81
TPSA119.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 2963750) is N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-morpholin-4-yl-3-nitrobenzamide is COc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)c3)nc2c1.
What is the InChIKey of N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is HGQPSNKLAUMXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6/c1-16-3-4-18(26-28-21-15-19(34-2)6-8-24(21)36-26)13-20(16)27-25(31)17-5-7-22(23(14-17)30(32)33)29-9-11-35-12-10-29/h3-8,13-15H,9-12H2,1-2H3,(H,27,31).
What are the key properties of N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 488.50 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 2963750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).